PC-Compounds ::= { { id { id cid 70631068 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, element { s, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 8, 11, 7, 18, 17, 22, 17, 8, 12, 7, 8, 10, 9, 13, 17, 14, 24, 12, 15, 16, 14, 25, 26, 19, 27, 20, 28, 21, 29, 30, 20, 31, 32, 33, 34, 35, 23, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 227, 10, -2 }, { -6929, 10, -4 }, { -45746, 10, -4 }, { -32883, 10, -4 }, { 20243, 10, -4 }, { -155, 10, -4 }, { -10156, 10, -4 }, { 1376, 10, -3 }, { -23537, 10, -4 }, { -3535, 10, -4 }, { 3666, 10, -3 }, { 33394, 10, -4 }, { -26917, 10, -4 }, { -16916, 10, -4 }, { 49573, 10, -4 }, { 43423, 10, -4 }, { -3416, 10, -3 }, { -6269, 10, -4 }, { 59312, 10, -4 }, { 56299, 10, -4 }, { -2439, 10, -4 }, { -56966, 10, -4 }, { -68756, 10, -4 }, { 407, 10, -3 }, { -37231, 10, -4 }, { -19544, 10, -4 }, { 51997, 10, -4 }, { 41177, 10, -4 }, { -16004, 10, -4 }, { 1189, 10, -4 }, { 69371, 10, -4 }, { 64003, 10, -4 }, { -1855, 10, -4 }, { -9756, 10, -4 }, { 7251, 10, -4 }, { -54428, 10, -4 }, { -5946, 10, -3 }, { -71277, 10, -4 }, { -66331, 10, -4 }, { -77528, 10, -4 } }, y { { -11792, 10, -4 }, { 11776, 10, -4 }, { 182, 10, -4 }, { 15486, 10, -4 }, { -691, 10, -4 }, { -1114, 10, -3 }, { -1488, 10, -4 }, { -7367, 10, -4 }, { -536, 10, -3 }, { -24666, 10, -4 }, { -4194, 10, -4 }, { 1208, 10, -4 }, { -18885, 10, -4 }, { -28539, 10, -4 }, { -3094, 10, -4 }, { 7946, 10, -4 }, { 453, 10, -3 }, { 18683, 10, -4 }, { 3623, 10, -4 }, { 9079, 10, -4 }, { 33104, 10, -4 }, { 9057, 10, -4 }, { 2541, 10, -4 }, { -324, 10, -2 }, { -22244, 10, -4 }, { -39073, 10, -4 }, { -7329, 10, -4 }, { 12246, 10, -4 }, { 18307, 10, -4 }, { 14026, 10, -4 }, { 4587, 10, -4 }, { 14269, 10, -4 }, { 38721, 10, -4 }, { 37925, 10, -4 }, { 33667, 10, -4 }, { 18447, 10, -4 }, { 11109, 10, -4 }, { -696, 10, -3 }, { 262, 10, -4 }, { 9066, 10, -4 } }, z { { 13502, 10, -4 }, { -2795, 10, -4 }, { 1538, 10, -4 }, { -9874, 10, -4 }, { -9649, 10, -4 }, { -1155, 10, -4 }, { -2332, 10, -4 }, { -392, 10, -4 }, { -3049, 10, -4 }, { -695, 10, -4 }, { 6818, 10, -4 }, { -5657, 10, -4 }, { -2589, 10, -4 }, { -1412, 10, -4 }, { 12223, 10, -4 }, { -12959, 10, -4 }, { -4278, 10, -4 }, { 9649, 10, -4 }, { 4792, 10, -4 }, { -7638, 10, -4 }, { 7087, 10, -4 }, { 979, 10, -4 }, { 7886, 10, -4 }, { 93, 10, -4 }, { -3271, 10, -4 }, { -1114, 10, -4 }, { 21921, 10, -4 }, { -22679, 10, -4 }, { 14668, 10, -4 }, { 16183, 10, -4 }, { 8795, 10, -4 }, { -13275, 10, -4 }, { 16451, 10, -4 }, { 52, 10, -3 }, { 2016, 10, -4 }, { 6021, 10, -4 }, { -949, 10, -3 }, { 3061, 10, -4 }, { 18318, 10, -4 }, { 7641, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435BE9C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 649859, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30526, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10162869 55 18343022187125850777", "10498660 4 18341895208111084488", "10906281 52 18201736062460808909", "1100329 8 18339643450909793593", "11646440 116 18059584598326601737", "12035758 1 18341613746024570625", "12236239 1 18040713684379988570", "12390115 104 17986965059226075025", "12403814 3 17603860100871594239", "12596602 18 16877659046019834769", "12616971 3 17531236284505795374", "12788726 201 18201156542355028009", "13140716 1 18267861855633184337", "13533116 47 18130224844562068654", "13583140 156 16588291766439645367", "13899415 154 18343869926478518489", "14787075 74 18187363229725744339", "14790565 3 18341056216199330193", "15475509 8 17774182118462667381", "1601671 61 18343021082184910875", "17980427 23 18336825415460811070", "19319366 153 18040707061261279418", "20510252 161 18271241599742463704", "20642791 35 18342457101281693888", "20715895 44 17538264156240126133", "21236236 1 18339922718811754535", "21267235 1 17968097474242782138", "21285901 2 17632027342265025420", "22224240 67 18411139130856807171", "23402539 116 18201430407087156486", "23557571 272 18200600310305262294", "23558518 356 17762060939153268795", "23559900 14 18272376365342773598", "293599 30 18413109455134514927", "3178227 256 18337404807403531369", "3472631 163 18337397140275082300", "34934 24 18413386544612305150", "350125 39 18337955714163334519", "3545911 37 18410293593171371366", "3680242 22 18409451353915389160", "4340502 62 16805326578343400811", "469060 322 18268162989177031793", "474 4 17313105285157262006", "5104073 3 17968370277616998402", "5486654 2 18412829075268859333", "59755656 215 18341900637224579958", "7226269 152 18341892987075312097" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45459, 10, -2 }, { 1316, 10, -2 }, { 249, 10, -2 }, { 11, 10, -1 }, { 308, 10, -2 }, { 23, 10, -2 }, { -1, 10, -1 }, { 374, 10, -2 }, { -99, 10, -2 }, { 155, 10, -2 }, { -3, 10, -1 }, { -9, 10, -1 }, { 14, 10, -2 }, { -73, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 972515, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2539, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 33, 12, 29, 26, 28, 22, 36, 34, 35, 2, 30, 17, 21, 27, 37, 8, 15, 23, 6, 3, 11, 40, 24, 9, 7, 19, 38, 25, 18, 13, 31, 4, 32, 14, 5, 16, 39, 10, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 -0.15", "11 0.04", "12 0.23", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.63", "18 0.28", "19 -0.15", "2 -0.36", "20 -0.15", "22 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.43", "31 0.15", "32 0.15", "4 -0.57", "5 -0.57", "6 0.05", "7 0.08", "8 0.33", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 8 11 12 rings", "6 11 12 15 16 19 20 rings", "6 6 7 9 10 13 14 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }